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. 2024 Aug 8;10(16):e35897. doi: 10.1016/j.heliyon.2024.e35897

Table 3.

PLS statistical parameters of the selected 3D-QSAR model.

Factors SD R2 R2 Scramble Stability F P RMSE Q2 Pearson-r
1 0.2931 0.4807 0.2632 0.937 25 3.05E-05 0.28 0.4714 0.7566
2 0.1864 0.7978 0.5595 0.44 51.3 9.45E-10 0.26 0.5352 0.7801
3 0.1364 0.8958 0.669 0.442 71.7 2.06E-12 0.29 0.4376 0.6906
4 0.1053 0.9505 0.804 0.286 94.8 2.44E-14 0.25 0.6761 0.8844

SD, standard deviation of the regression; R, squared value of R2 for the regression; F, variance ratio. Large value of F indicate a more statistical regression; P, the significance level of the variance ratio. Smaller values indicate a greater degree of confidence; RMSE, root mean square error; Q, the squared value of Q2 for the predicted activities; Pearson-R, Pearson-R value for the correlation between the predicted and observed activity for the test set.